9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 502272
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nc(nn1C)C)CN1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2nc(nn2C)C)CCC1=O
• InChI: InChI=1S/C17H29N5O2/c1-14-18-15(20(2)19-14)12-21-9-6-17(7-10-21)5-4-16(24)22(13-17)8-3-11-23/h23H,3-13H2,1-2H3
• InChIKey: KGRHHJYSRLZZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,2,4-triazol-3-yl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8556378
• LogD (pH = 7.4): -0.50645906
• Log P: -0.36739245
• 摩尔折射率: 104.9494 cm^3
• 极化性: 35.63838 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.68
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5